NPs Basic Information
|
Name |
Nonadecyl trifluoroacetate
|
| Molecular Formula | C21H39F3O2 | |
| IUPAC Name* |
nonadecyl 2,2,2-trifluoroacetate
|
|
| SMILES |
CCCCCCCCCCCCCCCCCCCOC(=O)C(F)(F)F
|
|
| InChI |
InChI=1S/C21H39F3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26-20(25)21(22,23)24/h2-19H2,1H3
|
|
| InChIKey |
WEKMLKHOURBVLB-UHFFFAOYSA-N
|
|
| Synonyms |
Nonadecyl trifluoroacetate; nonadecyltrifluoroacetate; 1-Nonadecanol, trifluoroacetate; Nonadecyl 2,2,2-trifluoroacetate
|
|
| CAS | NA | |
| PubChem CID | 14574253 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
|
|
|---|
——————————————————————————————————————————
NPs Species Source
| Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference | |
|---|---|---|---|---|---|---|---|---|
| Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference |
NPs Biological Activity
| Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name |
NPs Physi-Chem Properties
| Molecular Weight: | 380.5 | ALogp: | 10.5 |
| HBD: | 0 | HBA: | 5 |
| Rotatable Bonds: | 19 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 26.3 | Aromatic Rings: | 0 |
| Heavy Atoms: | 26 | QED Weighted: | 0.175 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.084 | MDCK Permeability: | 0.00000891 |
| Pgp-inhibitor: | 0.004 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.001 | 20% Bioavailability (F20%): | 0.999 |
| 30% Bioavailability (F30%): | 0.999 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.023 | Plasma Protein Binding (PPB): | 98.90% |
| Volume Distribution (VD): | 3.223 | Fu: | 1.06% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.112 | CYP1A2-substrate: | 0.17 |
| CYP2C19-inhibitor: | 0.343 | CYP2C19-substrate: | 0.054 |
| CYP2C9-inhibitor: | 0.095 | CYP2C9-substrate: | 0.91 |
| CYP2D6-inhibitor: | 0.235 | CYP2D6-substrate: | 0.044 |
| CYP3A4-inhibitor: | 0.256 | CYP3A4-substrate: | 0.039 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 4.012 | Half-life (T1/2): | 0.016 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.449 | Human Hepatotoxicity (H-HT): | 0.021 |
| Drug-inuced Liver Injury (DILI): | 0.231 | AMES Toxicity: | 0.005 |
| Rat Oral Acute Toxicity: | 0.018 | Maximum Recommended Daily Dose: | 0.012 |
| Skin Sensitization: | 0.843 | Carcinogencity: | 0.129 |
| Eye Corrosion: | 0.988 | Eye Irritation: | 0.965 |
| Respiratory Toxicity: | 0.953 |
——————————————————————————————————————————
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.
Similar Compounds*
Compounds similar to EMNPD with top10 similarity:
| Similar NPs | Similar Drugs | ||||||
|---|---|---|---|---|---|---|---|
| NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
| ENC001163 |  |
0.959 | D00AOJ |  |
0.609 | ||
| ENC003065 |  |
0.814 | D07ILQ |  |
0.529 | ||
| ENC001157 |  |
0.795 | D00FGR |  |
0.510 | ||
| ENC003066 |  |
0.753 | D0Z5SM |  |
0.494 | ||
| ENC000357 |  |
0.700 | D05ATI |  |
0.429 | ||
| ENC001243 |  |
0.695 | D00STJ |  |
0.427 | ||
| ENC000474 |  |
0.695 | D0O1PH |  |
0.404 | ||
| ENC003041 |  |
0.682 | D0T9TJ |  |
0.346 | ||
| ENC000765 |  |
0.682 | D00MLW |  |
0.331 | ||
| ENC000285 |  |
0.679 | D0P1RL |  |
0.321 | ||